REMARK Name = BDB001316 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.015 0.717 0.465 0.00 0.00 -0.287 N ATOM 2 C LIG 1 -1.179 -0.096 0.191 0.00 0.00 +0.137 C ATOM 3 C LIG 1 -2.484 0.650 0.371 0.00 0.00 -0.015 A ATOM 4 C LIG 1 -2.553 1.758 1.219 0.00 0.00 -0.030 A ATOM 5 C LIG 1 -3.778 2.422 1.420 0.00 0.00 +0.053 A ATOM 6 C LIG 1 -4.938 1.998 0.767 0.00 0.00 +0.162 A ATOM 7 C LIG 1 -4.863 0.877 -0.070 0.00 0.00 +0.163 A ATOM 8 C LIG 1 -1.323 2.213 1.951 0.00 0.00 +0.131 C ATOM 9 C LIG 1 -3.648 0.222 -0.283 0.00 0.00 +0.055 A ATOM 10 C LIG 1 -0.000 1.790 1.345 0.00 0.00 +0.221 C ATOM 11 O LIG 1 1.021 2.400 1.670 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 12 ATOM 12 C LIG 1 -1.159 -1.423 0.948 0.00 0.00 -0.023 A ATOM 13 C LIG 1 -1.064 -1.476 2.348 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -1.055 -2.701 3.018 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.143 -3.887 2.296 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -1.131 -5.395 3.122 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -1.240 -3.858 0.909 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -1.249 -2.633 0.238 0.00 0.00 +0.007 A ENDBRANCH 2 12 BRANCH 1 22 ATOM 19 C LIG 1 3.874 -0.292 -1.159 0.00 0.00 +0.021 C ATOM 20 C LIG 1 3.527 -0.875 0.231 0.00 0.00 +0.008 C ATOM 21 C LIG 1 2.321 -0.205 0.901 0.00 0.00 +0.023 C ATOM 22 C LIG 1 1.288 0.264 -0.132 0.00 0.00 +0.077 C ATOM 23 C LIG 1 1.885 1.301 -1.102 0.00 0.00 +0.023 C ATOM 24 C LIG 1 3.405 1.171 -1.266 0.00 0.00 +0.008 C BRANCH 19 25 ATOM 25 C LIG 1 5.370 -0.498 -1.576 0.00 0.00 +0.066 C ATOM 26 C LIG 1 5.763 -1.980 -1.475 0.00 0.00 +0.041 C BRANCH 25 27 ATOM 27 O LIG 1 5.468 -0.129 -2.962 0.00 0.00 -0.389 OA ATOM 28 H LIG 1 4.914 -0.738 -3.482 0.00 0.00 +0.210 HD ENDBRANCH 25 27 BRANCH 25 29 ATOM 29 C LIG 1 6.339 0.417 -0.783 0.00 0.00 +0.034 C BRANCH 29 31 ATOM 30 C LIG 1 8.351 0.457 -2.390 0.00 0.00 +0.004 C ATOM 31 C LIG 1 7.847 0.185 -0.980 0.00 0.00 -0.001 C ENDBRANCH 29 31 ENDBRANCH 25 29 ENDBRANCH 19 25 ENDBRANCH 1 22 BRANCH 6 32 ATOM 32 O LIG 1 -6.165 2.590 0.891 0.00 0.00 -0.491 OA ATOM 33 C LIG 1 -6.226 3.840 1.569 0.00 0.00 +0.277 C ENDBRANCH 6 32 BRANCH 7 34 ATOM 34 O LIG 1 -5.947 0.419 -0.774 0.00 0.00 -0.486 OA BRANCH 34 35 ATOM 35 C LIG 1 -6.856 -0.325 0.057 0.00 0.00 +0.167 C ATOM 36 C LIG 1 -6.788 -1.791 -0.375 0.00 0.00 +0.051 C ATOM 37 C LIG 1 -8.263 0.228 -0.167 0.00 0.00 +0.051 C ENDBRANCH 34 35 ENDBRANCH 7 34 TORSDOF 9